Researcher Information



Designing Materials and Catalysis via Data Science

Department of Chemistry, Inorganic and Analytical Chemistry


Designing materials and catalysts via Materials Informatics with integration of experiments, computations and data science

FieldMaterials Informatics, Catalysts Informatics, Measurement Informatics, High-throughput Calculation, Data Science, Atomic Clusters, Catalysis, Computational Science
KeywordData Science, Machine Learning, Statistics, High-Throughput, Informatics, Visualization, Heterogeneous Catalysis, Energy Materials, Computational Science

Introduction of Research

Materials Informatics is a scientific discipline that leverages data science techniques to study and advance the development of materials, and is considered the fourth pillar of scientific inquiry. In traditional research, researchers rely on their personal experience and intuition to develop hypotheses, conduct experiments, and create materials through trial and error. However, Materials Informatics utilizes artificial intelligence to uncover hidden patterns and trends in materials and catalyst data, facilitating materials development through machine learning. Our research is grounded in four foundational pillars: "materials, catalysts, measurement, and processes," Informatics. They involve "the creation of comprehensive databases through high-throughput experiments and calculations", "data science methods centered on artificial intelligence", "traditional experiments and calculations", and "software development". We focus our research efforts on heterogeneous catalysts such as methane oxidation reactions, perovskite materials, CO2 reduction, and water electrolysis.

Three key concepts in catalysts informatics: catalysts data, data to design, platform.
Fully oil immersion cooled computer developed

Representative Achievements

Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation
Keisuke Takahashi, Lauren Takahashi, Son Dinh Le, Takaaki Kinoshita, Shun Nishimura, and Junya Ohyama
Journal of the American Chemical Society (2022), 144, 34, 15735–15744
Creating Machine Learning-Driven Material Recipes Based on Crystal Structure
Keisuke Takahashi, Lauren Takahashi
The Journal of Physical Chemistry Letters (2019) 10 (2), 283-288
The Rise of Catalyst Informatics: Towards Catalyst Genomics
Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Jun Fujima, Yuzuru Tanaka, Takeaki Uno, Hiroko Satoh, Koichi Ohno, Mayumi Nishida, Kenji Hirai, Junya Ohyama, Thana Nhat Nguyen, Shun Nishimura, Toshiaki Taniike
ChemCatChem (2019) 11, 1146 - 1152
Exploring hidden perovskite metal oxides for solar cell applications via data science
Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Yuzuru Tanaka
ACS Photonics 2018, 5 (3), 771-775
The value of negative results in data-driven catalysis research
Toshiaki Taniike, Keisuke Takahashi
Nature Catalysis (2023) , 6, 108–111

Related industries

Information Industry, Car Industry, Chemical Industry
Academic degreePh.D. (Engineering)
Academic background2008 B.A. Material Science & Engineering, Department of Engineering, University of Arizona
2011 M.S. Advanced Engineering Materials, Department of Engineering, Chalmers University of Technology
2014 Ph.D. Material Science & Engineering, Department of Engineering, Hokkaido University
2014 JSPS PD
2016 Researcher, Center for Materials research by Information Integration, National Institute for Materials
2019 Special Researcher, Center for Materials research by Information Integration, National Institute for Materials
2019 Associate Professor Faculty of Science, Hokkaido University
2022 Full Professor Faculty of Science, Hokkaido University
ProjectCREST- Innovative Catalysts- Principle Investigator
Room addressFaculty of Science, Bld #7, 2007-02-08

Department of Chemistry, Inorganic and Analytical Chemistry



What is your dream that you want to achieve through your research?

Research has been conducted by researchers through enormous effort and trial and error until now. My goal is to create a world where artificial intelligence replaces humans to formulate hypotheses, and robots replace humans to conduct experiments autonomously to make chemical discoveries and understand chemistry.

What is the research theme that you are currently focusing on?

I’m developing methodologies that can collect data independently without human intervention, such as high-throughput experiments and calculations. We are also developing a system that uses artificial intelligence to generate hypotheses from collected data and suggest useful materials and catalysts to researchers.

Please tell us about yourself; things you are good at, your favorites, hobbies, and daily routines.

I continue to weight train five times a week and eat a well-balanced diet. You may think that research is a mind-intensive job, but I actually have “inspiration” when I am in perfect physical condition. In order to maintain my physical condition, I also try to live a lifestyle based on nutrition and incorporate spices.